CID 21122088

2-deoxy-20-hydroxyecdysone 22-phosphate

Structural Information

Molecular Formula
C27H45O9P
SMILES
C[C@]12CC[C@@H](C[C@H]1C(=O)C=C3[C@@H]2CC[C@]4([C@]3(CC[C@@H]4[C@](C)([C@@H](CCC(C)(C)O)OP(=O)(O)O)O)O)C)O
InChI
InChI=1S/C27H45O9P/c1-23(2,30)10-9-22(36-37(33,34)35)26(5,31)21-8-13-27(32)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-32H,6-14H2,1-5H3,(H2,33,34,35)/t16-,17-,19-,21-,22+,24+,25+,26+,27+/m0/s1
InChIKey
ZZFVYSIMDVDSAY-GLPVALQZSA-N
Compound name
[(2R,3R)-2-[(3S,5R,9R,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,6-dihydroxy-6-methylheptan-3-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

544.2801 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.28738 230.0
[M+Na]+ 567.26932 229.8
[M-H]- 543.27282 223.7
[M+NH4]+ 562.31392 241.5
[M+K]+ 583.24326 228.7
[M+H-H2O]+ 527.27736 227.0
[M+HCOO]- 589.27830 229.1
[M+CH3COO]- 603.29395 240.2
[M+Na-2H]- 565.25477 232.5
[M]+ 544.27955 226.8
[M]- 544.28065 226.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe